Chem. J. Chinese Universities ›› 1993, Vol. 14 ›› Issue (7): 1008.

• Articles • Previous Articles     Next Articles

Ab Initio Studies on IRC and Rate Constants for the Reaction of Atomic Hydrogen with Acetylene

FANG De-Cai, FU Xiao-Yuan   

  1. Department of Chemistry, Beijing Normal University, Beijing, 100875
  • Received:1993-02-13 Online:1993-07-24 Published:1993-07-24

Abstract: The Intrinsic Reaction Coordinate (IRC) for the titled reaction was traced by means of HF/ 6-31G.The reaction activation energy is 105.9 kJ/mol(PUMP3/6-31Genergy barrier+ HF/6-31Gzero-point energy correction).The reaction rate constants calculated by CVTand tunneling effects are obtained by small-curvature method(SCSA.G).

Key words: Reaction rate constant, IRC curvature, IRC coupling constant, Acetylene

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